K8TaS6

Alexandria ALEX

Alex-ID: agm006041201 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式

K8TaS6

Alex-ID

agm006041201

元素数

位点数

空间群

Pmn2_1 (#31)

晶系

orthorhombic

体积

1,063.73

Å³

晶胞参数 a

9.0975

晶胞参数 b

8.5660

晶胞参数 c

13.6499

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K8TaS6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.1341

eV/atom

形成能

-1.2709

eV/atom

校正后总能量

-128.9966

原始总能量

-121.0351

电子结构

间接带隙

0.0000

直接带隙

0.0172

费米能级态密度

10.4723

总磁矩

1.8204

μB

其他信息

原型 ID

AB6C8_293_spg31

分解产物

K3TaS4 K2S Ta

计算时间

2023-08-31 18:10:52.861941

引用参考

Alexandria 官方页面

https://alexandria.icams.rub.de/

参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006041201).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX

@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006041201
data_agm006041201
_cell_length_a     9.09749
_cell_length_b     8.56605
_cell_length_c     13.64995
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       1063.73425
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  K1 K 0.38406 1.00000 0.95351 1.00000
  K2 K 0.61594 0.50000 0.45351 1.00000
  K3 K 0.95742 0.77041 0.09956 1.00000
  K4 K 0.04258 0.72959 0.59956 1.00000
  K5 K 0.04258 0.27041 0.59956 1.00000
  K6 K 0.95742 0.22959 0.09956 1.00000
  K7 K 0.40374 0.71964 0.70620 1.00000
  K8 K 0.59626 0.78036 0.20620 1.00000
  K9 K 0.59626 0.21964 0.20620 1.00000
  K10 K 0.40374 0.28036 0.70620 1.00000
  K11 K 0.88934 0.80268 0.82908 1.00000
  K12 K 0.11066 0.69732 0.32908 1.00000
  K13 K 0.11066 0.30268 0.32908 1.00000
  K14 K 0.88934 0.19732 0.82908 1.00000
  K15 K 0.31812 1.00000 0.51691 1.00000
  K16 K 0.68188 0.50000 0.01691 1.00000
  Ta1 Ta 0.74586 1.00000 0.51008 1.00000
  Ta2 Ta 0.25414 0.50000 0.01008 1.00000
  S1 S 0.73259 0.00000 0.00773 1.00000
  S2 S 0.26741 0.50000 0.50773 1.00000
  S3 S 0.18075 0.00000 0.73760 1.00000
  S4 S 0.81925 0.50000 0.23760 1.00000
  S5 S 0.98431 0.00000 0.44181 1.00000
  S6 S 0.01569 0.50000 0.94181 1.00000
  S7 S 0.57885 0.00000 0.38238 1.00000
  S8 S 0.42115 0.50000 0.88238 1.00000
  S9 S 0.29081 0.71838 0.10824 1.00000
  S10 S 0.70919 0.78162 0.60824 1.00000
  S11 S 0.70919 0.21838 0.60824 1.00000
  S12 S 0.29081 0.28162 0.10824 1.00000

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